2-(1H-1,2,4-triazole-3-amido)benzoic acid

• ChemBase ID: 12632
• Molecular Formular: C10H8N4O3
• Molecular Mass: 232.19552
• Monoisotopic Mass: 232.05964014
• SMILES: n1c(n[nH]c1)C(=O)Nc1ccccc1C(=O)O
• Canonical SMILES: O=C(c1n[nH]cn1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C10H8N4O3/c15-9(8-11-5-12-14-8)13-7-4-2-1-3-6(7)10(16)17/h1-5H,(H,13,15)(H,16,17)(H,11,12,14)
• InChIKey: PBDYQKKVHJDQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazole-3-amido)benzoic acid
• IUPAC Traditional name: 2-(1H-1,2,4-triazole-3-amido)benzoic acid
• Synonyms: 2-[(1H-[1,2,4]Triazole-3-carbonyl)-amino]-benzoic acid

Database IDs

• MDL Number: MFCD01471263
• PubChem SID: 160975939
• PubChem CID: 741085

CALCULATED PROPERTIES

• Acid pKa: 3.5433714
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.36529145
• LogD (pH = 7.4): -1.9386446
• Log P: 1.5879363
• Molar Refractivity: 61.3701 cm^3
• Polarizability: 21.331926 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false